3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine

C12H25NOS — CID 167651470

IUPAC3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine
SMILESCC(C)C1(CS(=O)C(C)(C)C)CN(C)C1
InChIInChI=1S/C12H25NOS/c1-10(2)12(7-13(6)8-12)9-15(14)11(3,4)5/h10H,7-9H2,1-6H3
InChIKeyQQIFJKTZMPNGGH-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.12
Rot. Bonds3

About 3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine

3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine (PubChem CID 167651470) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine.

Molecular Properties

Compound Name3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine
PubChem CID167651470
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine
SMILESCC(C)C1(CS(=O)C(C)(C)C)CN(C)C1
InChIInChI=1S/C12H25NOS/c1-10(2)12(7-13(6)8-12)9-15(14)11(3,4)5/h10H,7-9H2,1-6H3
InChIKeyQQIFJKTZMPNGGH-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Methylbutyl)-3-methylsulfinylazetidine
CID 59762172
3-Tert-butyl-1-methyl-3-methylsulfonylazetidine
CID 126763963
Ethane;2-methyl-7lambda4-thia-2-azaspiro[3.5]nonane 7-oxide
CID 145026629
3-(Methylsulfonylmethyl)-3-propan-2-yl-azanidacyclobutane;uranium
CID 170937697
2-Methyl-7lambda4-thia-2-azaspiro[3.5]nonane 7-oxide
CID 145026630

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine?
The IUPAC name of 3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine (CID 167651470) is 3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine.
What is the SMILES notation for 3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine?
The canonical SMILES for 3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine is CC(C)C1(CS(=O)C(C)(C)C)CN(C)C1.
What is the InChIKey of 3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine?
The InChIKey is QQIFJKTZMPNGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-10(2)12(7-13(6)8-12)9-15(14)11(3,4)5/h10H,7-9H2,1-6H3.
What are the key properties of 3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine?
3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine has a molecular weight of 231.40 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfinylmethyl)-1-methyl-3-propan-2-ylazetidine is sourced from PubChem (CID 167651470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).